[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate

C21H26N2O3 — CID 10473328

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate
SMILESCC(C)Oc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2n1
InChIInChI=1S/C21H26N2O3/c1-13(2)25-20-12-18(17-6-4-5-7-19(17)22-20)21(24)26-16-10-14-8-9-15(11-16)23(14)3/h4-7,12-16H,8-11H2,1-3H3/t14-,15+,16?
InChIKeyXPDZGZWEBKVBJM-XYPWUTKMSA-N
MW354.45 g/mol
LogP3.80
Rot. Bonds4

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate (PubChem CID 10473328) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate
PubChem CID10473328
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate
SMILESCC(C)Oc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2n1
InChIInChI=1S/C21H26N2O3/c1-13(2)25-20-12-18(17-6-4-5-7-19(17)22-20)21(24)26-16-10-14-8-9-15(11-16)23(14)3/h4-7,12-16H,8-11H2,1-3H3/t14-,15+,16?
InChIKeyXPDZGZWEBKVBJM-XYPWUTKMSA-N
XLogP3.80
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate with MolForge

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Related Compounds

Dibucaine
CID 3025
Dibucaine Hydrochloride
CID 521951
2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
2-Methoxy-4-quinolinecarboxylic acid
CID 1130354
KF 17643
CID 132697
(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
CID 9864179
2-Pentyloxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339912
2-Butoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339913
2-Isobutoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339933
2-Ethoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339934
2-Methoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339951
2-Isopropoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44363536

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate (CID 10473328) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate is CC(C)Oc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2n1.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate?
The InChIKey is XPDZGZWEBKVBJM-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(2)25-20-12-18(17-6-4-5-7-19(17)22-20)21(24)26-16-10-14-8-9-15(11-16)23(14)3/h4-7,12-16H,8-11H2,1-3H3/t14-,15+,16?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate is sourced from PubChem (CID 10473328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).